3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-6.1755 -2.6533 -0.8060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1748 -2.6550 -0.8024 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.9306 -0.6054 0.9828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.9341 -0.6020 0.9766 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 1.8534 -1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 -0.9162 1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -0.0809 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -0.0812 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 0.6429 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 0.6428 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.1221 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 0.8615 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 0.8603 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 0.4935 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 0.4920 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 -0.7497 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 -0.7500 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 1.3735 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 1.3717 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5749 -1.1057 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5764 -1.1050 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 1.0175 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 1.0168 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 -0.2221 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 -0.2214 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 0.6489 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0595 -0.7409 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -0.7414 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 0.6486 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -1.3770 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 1.3795 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 1.3778 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -1.4395 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 -1.4399 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 2.3440 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 2.3416 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3813 1.7181 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 1.7176 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
4.2 InChl
InChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5+,14-6+
4.3 InChlKey
GJPXGFGIFQWUOC-ACFHMISVSA-N
4.4 Canonical SMILES
C1C(=CC2=CC(=C(C=C2)Cl)Cl)C(=O)C(=CC3=CC(=C(C=C3)Cl)Cl)CN1
4.5 lsomeric SMILES
C\1NC/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C(=O)/C1=C/C3=CC(=C(C=C3)Cl)Cl
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
